(4S)-4-hydroxy-4-[(1E,3S)-3-hydroxybut-1-en-1-yl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one

• ChemBase编号: 304917
• 分子式: C13H20O4
• 平均质量: 240.2955
• 单一同位素质量: 240.13615912
• SMILES: C1C(=O)C=C([C@@](C1(C)C)(/C=C/[C@H](C)O)O)CO
• Canonical SMILES: OCC1=CC(=O)CC([C@@]1(O)/C=C/[C@@H](O)C)(C)C
• InChI: InChI=1S/C13H20O4/c1-9(15)4-5-13(17)10(8-14)6-11(16)7-12(13,2)3/h4-6,9,14-15,17H,7-8H2,1-3H3/b5-4+/t9-,13+/m0/s1
• InChIKey: UGAGXSNJVTWRDT-WXPRWSNTSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-hydroxy-4-[(1E,3S)-3-hydroxybut-1-en-1-yl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one
• IUPAC传统名: (4S)-4-hydroxy-4-[(1E,3S)-3-hydroxybut-1-en-1-yl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one
• 别名: Glochionionol A

登记号

• CAS号: N

理论计算性质

• Acid pKa: 13.323627
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.13822787
• LogD (pH = 7.4): 0.13822736
• Log P: 0.13822788
• 摩尔折射率: 66.7019 cm^3
• 极化性: 25.411467 Å^3
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Oil